8USH

Crystal Structure of Kemp Eliminase HG630 with bound transition state analogue, 280 K

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	ALS BEAMLINE 8.3.1
Synchrotron site	ALS
Beamline	8.3.1
Temperature [K]	280
Detector technology	PIXEL
Collection date	2022-03-17
Detector	DECTRIS PILATUS3 6M
Wavelength(s)	1.1
Spacegroup name	P 1 21 1
Unit cell lengths	51.025, 77.516, 93.912
Unit cell angles	90.00, 105.26, 90.00

Refinement procedure

Resolution	90.600 - 1.320
R-factor	0.1204
Rwork	0.119
R-free	0.14760
Structure solution method	MOLECULAR REPLACEMENT
RMSD bond length	0.007
RMSD bond angle	0.886
Data reduction software	xia2 (0.5.492)
Data scaling software	Aimless (Xia2 0.5.492)
Phasing software	PHASER (v1.13.2998)
Refinement software	PHENIX (v1.13.2998)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	90.600	1.340
High resolution limit [Å]	1.320	1.320
Rmerge	0.080	0.897
Rpim	0.052	0.585
Number of reflections	164672	8177
<I/σ(I)>	9.4	1.1
Completeness [%]	99.7	98.9
Redundancy	3.3	3.2
CC(1/2)	0.995	0.477

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	4.8	293	10.6 mg/mL protein, 100 mM sodium acetate, pH 4.8, 1.4 M ammonium sulfate